4-[5-[4-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

C32H40N6O3S2 — CID 11556332

IUPAC4-[5-[4-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESO=C1NC2CSC(CCCCC(=O)N3CCC(c4nc(C(=O)N5CCC(c6c[nH]c7ccccc67)CC5)cs4)CC3)C2N1
InChIInChI=1S/C32H40N6O3S2/c39-28(8-4-3-7-27-29-25(18-42-27)35-32(41)36-29)37-13-11-21(12-14-37)30-34-26(19-43-30)31(40)38-15-9-20(10-16-38)23-17-33-24-6-2-1-5-22(23)24/h1-2,5-6,17,19-21,25,27,29,33H,3-4,7-16,18H2,(H2,35,36,41)
InChIKeyFVCIWNWZWHXNIC-UHFFFAOYSA-N
MW620.85 g/mol
LogP5.08
Rot. Bonds8

About 4-[5-[4-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

4-[5-[4-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (PubChem CID 11556332) has the molecular formula C32H40N6O3S2 and a molecular weight of 620.85 g/mol. Its IUPAC name is 4-[5-[4-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name4-[5-[4-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
PubChem CID11556332
Molecular FormulaC32H40N6O3S2
Molecular Weight620.85 g/mol
Exact Mass620.26
IUPAC Name4-[5-[4-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESO=C1NC2CSC(CCCCC(=O)N3CCC(c4nc(C(=O)N5CCC(c6c[nH]c7ccccc67)CC5)cs4)CC3)C2N1
InChIInChI=1S/C32H40N6O3S2/c39-28(8-4-3-7-27-29-25(18-42-27)35-32(41)36-29)37-13-11-21(12-14-37)30-34-26(19-43-30)31(40)38-15-9-20(10-16-38)23-17-33-24-6-2-1-5-22(23)24/h1-2,5-6,17,19-21,25,27,29,33H,3-4,7-16,18H2,(H2,35,36,41)
InChIKeyFVCIWNWZWHXNIC-UHFFFAOYSA-N
XLogP5.08
TPSA110.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.85
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

Analyze 4-[5-[4-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of 4-[5-[4-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (CID 11556332) is 4-[5-[4-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for 4-[5-[4-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for 4-[5-[4-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is O=C1NC2CSC(CCCCC(=O)N3CCC(c4nc(C(=O)N5CCC(c6c[nH]c7ccccc67)CC5)cs4)CC3)C2N1.
What is the InChIKey of 4-[5-[4-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is FVCIWNWZWHXNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O3S2/c39-28(8-4-3-7-27-29-25(18-42-27)35-32(41)36-29)37-13-11-21(12-14-37)30-34-26(19-43-30)31(40)38-15-9-20(10-16-38)23-17-33-24-6-2-1-5-22(23)24/h1-2,5-6,17,19-21,25,27,29,33H,3-4,7-16,18H2,(H2,35,36,41).
What are the key properties of 4-[5-[4-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
4-[5-[4-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 620.85 g/mol, XLogP of 5.08, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 11556332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).